2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate

C15H23O3- — CID 57371389

IUPAC2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate
SMILESCC1=C2CC(C(C)C(=O)[O-])C(O)CC2(C)CCC1
InChIInChI=1S/C15H24O3/c1-9-5-4-6-15(3)8-13(16)11(7-12(9)15)10(2)14(17)18/h10-11,13,16H,4-8H2,1-3H3,(H,17,18)/p-1
InChIKeyBPABKEXKTPSVHO-UHFFFAOYSA-M
MW251.35 g/mol
LogP1.65
Rot. Bonds2

About 2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate

2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate (PubChem CID 57371389) has the molecular formula C15H23O3- and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate
PubChem CID57371389
Molecular FormulaC15H23O3-
Molecular Weight251.35 g/mol
Exact Mass251.17
IUPAC Name2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate
SMILESCC1=C2CC(C(C)C(=O)[O-])C(O)CC2(C)CCC1
InChIInChI=1S/C15H24O3/c1-9-5-4-6-15(3)8-13(16)11(7-12(9)15)10(2)14(17)18/h10-11,13,16H,4-8H2,1-3H3,(H,17,18)/p-1
InChIKeyBPABKEXKTPSVHO-UHFFFAOYSA-M
XLogP1.65
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate?
The IUPAC name of 2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate (CID 57371389) is 2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate.
What is the SMILES notation for 2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate?
The canonical SMILES for 2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate is CC1=C2CC(C(C)C(=O)[O-])C(O)CC2(C)CCC1.
What is the InChIKey of 2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate?
The InChIKey is BPABKEXKTPSVHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24O3/c1-9-5-4-6-15(3)8-13(16)11(7-12(9)15)10(2)14(17)18/h10-11,13,16H,4-8H2,1-3H3,(H,17,18)/p-1.
What are the key properties of 2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate?
2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate has a molecular weight of 251.35 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propanoate is sourced from PubChem (CID 57371389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).